2-methyl-3-[4-(morpholin-4-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-7-carbonyl]phenol

• ChemBase编号: 766295
• 分子式: C19H22N4O3
• 平均质量: 354.40298
• 单一同位素质量: 354.16919058
• SMILES: c12c(N3CCOCC3)ncnc1CN(C(=O)c1c(c(O)ccc1)C)CC2
• Canonical SMILES: O=C(c1cccc(c1C)O)N1CCc2c(C1)ncnc2N1CCOCC1
• InChI: InChI=1S/C19H22N4O3/c1-13-14(3-2-4-17(13)24)19(25)23-6-5-15-16(11-23)20-12-21-18(15)22-7-9-26-10-8-22/h2-4,12,24H,5-11H2,1H3
• InChIKey: CTKLZLYPCYMMJS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-3-[4-(morpholin-4-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-7-carbonyl]phenol
• IUPAC传统名: 2-methyl-3-[4-(morpholin-4-yl)-5H,6H,8H-pyrido[3,4-d]pyrimidine-7-carbonyl]phenol
• 别名: 2-methyl-3-[(4-morpholin-4-yl-5,8-dihydropyrido[3,4-d]pyrimidin-7(6H)-yl)carbonyl]phenol

理论计算性质

JChem

• Acid pKa: 9.276154
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.8705254
• LogD (pH = 7.4): 1.8814992
• Log P: 1.8874184
• 摩尔折射率: 99.8328 cm^3
• 极化性: 36.621822 Å^3
• 极化表面积: 78.79 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.17
• LOG S: -2.37
• 极化表面积: 78.79 Å^2
• 可自由旋转的化学键: 2